Onco-Immunoinformatics: Homology Modeling, Molecular Docking of Monoclonal Antibodies with Their Receptors and Chemoinformatics of Novel Drug Design of Anti-Glut Drug Compound Conjugated Monoclonal Antibodies as a Novel Drug Discovery Approach

Abstract

Immunoinformatics is a novel branch study by applying the of Bioinformatics, Genomics, Transcriptomics, and proteomics into immunology. In this paper, we discussed a novel approach to designing a drug compound to target the cancer cells. We explained different outcomes of FDA approved anti-GLUT Protein drug compounds conjugated with commercially available Monoclonal antibodies and tried to elucidate the synergistic efficacy of the novel drug compound. The protein- Protein interactions of the Monoclonal antibodies with their receptors as the targets for different types of cancers were studied along with the effect of anti-GLUT drug compounds on Glucose Transporters of respective cancer cells which were targeted by antibodies. Onco proteins on the surface of the cells were docked with their specific Monoclonal antibodies and calculated binding energies and suggested a novel strategy of drug designing for cancer-therapy. This paper even discus the novel application of designing an antibody by conjugating with the Anti-GLUT Drug compound for the treatment of different types of cancers by Molecular docking to find the Drug-protein interactions and Protein-Protein interactions in treating cancer by Immunotherapy along with chemotherapy. MODELLER, Software was used to build the protein models of Glucose transporters as the Protein structures of GLUT molecules were not in the Protein Data Bank and AUTODOCK software was used for the Molecular docking analysis. The protein quality was checked by using different online tools like Verify-D, ERRAT and PROCHECK and Utilized data of GROMACS for simulation.

A bio-compatible novel polymer was suggested to combine one end with anti-GLUT drug compound and another end with Monoclonal antibody. The design has to be built in a way, as such the antibody binds with the target receptor on the Cancer cell, the anti-GLUT compound has to released immediately from the other end and targets the Glucose transporters of the same cancer cell by which glucose uptake could be prevented. In this paper, we discussed the advancements of Treatment strategies for cancer by Immuno-chemotherapy and also by Chemo-Immunoinformatics.

Keywords: Immunoinformatics, Chemo-Immunotherapy, Molecular Docking, Anti-GLUT compounds and Monoclonal antibody